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Information card for entry 7218383
Preview
| Coordinates | 7218383.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C64 H60 Cu4 N8 O22 S4 |
|---|---|
| Calculated formula | C64 H60 Cu4 N8 O22 S4 |
| SMILES | c12c(cccc2)S(=O)(=O)O[Cu]23([n]4c(C=[N]12)cccc4)[O]=C1C2CCC(CC2)C2=[O][Cu]45([n]6c(C=[N]4c4c(cccc4)S(O5)(=O)=O)cccc6)OC(C4CCC(C(O3)=[O][Cu]35([N](c6c(S(=O)(=O)O3)cccc6)=Cc3[n]5cccc3)O1)CC4)=[O][Cu]13([N](c4c(S(=O)(=O)O3)cccc4)=Cc3[n]1cccc3)O2.O.O |
| Title of publication | A cyclic tetranuclear cuboid type copper(ii) complex doubly supported by cyclohexane-1,4-dicarboxylate: molecular and supramolecular structure and cyclohexane oxidation activity |
| Authors of publication | Hazra, Susanta; Mukherjee, Sanghamitra; Guedes da Silva, M. Fátima C.; Pombeiro, Armando J. L. |
| Journal of publication | RSC Adv. |
| Year of publication | 2014 |
| Journal volume | 4 |
| Journal issue | 89 |
| Pages of publication | 48449 |
| a | 8.6702 ± 0.0006 Å |
| b | 14.5121 ± 0.001 Å |
| c | 15.1558 ± 0.0011 Å |
| α | 113.704 ± 0.003° |
| β | 95.764 ± 0.002° |
| γ | 95.945 ± 0.003° |
| Cell volume | 1715.4 ± 0.2 Å3 |
| Cell temperature | 299 ± 2 K |
| Ambient diffraction temperature | 299 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1102 |
| Residual factor for significantly intense reflections | 0.0476 |
| Weighted residual factors for significantly intense reflections | 0.0968 |
| Weighted residual factors for all reflections included in the refinement | 0.1133 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.86 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7218383.cif |
| 180514 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/83. |
7218383.cif |
| 125072 | 2014-10-08 | cif/ Adding structures of 7218383 via cif-deposit CGI script. |
7218383.cif |
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